methyl 2-(2-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamido)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 786722
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)Nc1nc(c(s1)C(=O)OC)C)C1CC1
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C17H21N5O3S/c1-9-15(16(24)25-2)26-17(18-9)19-13(23)8-22-6-5-12-11(7-22)14(21-20-12)10-3-4-10/h10H,3-8H2,1-2H3,(H,20,21)(H,18,19,23)
• InChIKey: NDQQTKVNJXTCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamido)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: methyl 2-(2-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamido)-4-methyl-1,3-thiazole-5-carboxylate
• 别名: methyl 2-{[(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 10.461299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1685202
• LogD (pH = 7.4): 1.3799399
• Log P: 1.3837956
• 摩尔折射率: 99.0208 cm^3
• 极化性: 36.668457 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.68
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6